Information card for entry 4034944

Structure parameters

• Formula: C23 H19 N3 O2 S
• Calculated formula: C23 H19 N3 O2 S
• SMILES: c1(ccccc1)N1C(=O)N2[C@@H]3CCCc4c3c(cs4)[C@H](c3ccccc3)N2C1=O.c1(ccccc1)N1C(=O)N2[C@H]3CCCc4c3c(cs4)[C@@H](c3ccccc3)N2C1=O
• Title of publication: Synthesis of Sulfur-Containing Exo-Bicyclic Dienes and Their Diels-Alder Reactions To Access Thiacycle-Fused Polycyclic Systems.
• Authors of publication: Castanheiro, Thomas; Schoenfelder, Angèle; Donnard, Morgan; Chataigner, Isabelle; Gulea, Mihaela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4505 - 4515
• a: 8.6858 ± 0.0001 Å
• b: 25.2666 ± 0.0004 Å
• c: 8.42 ± 0.0001 Å
• α: 90°
• β: 93.074 ± 0.001°
• γ: 90°
• Cell volume: 1845.2 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No